Information card for entry 2241513

Structure parameters

• Chemical name: Diaqua[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato-κ^4^<i>N</i>]iron(III) diaqua(18-crown-6)potassium bis(trifluoromethanesulfonate‒18-crown-6 (1/2)
• Formula: C86 H116 F6 Fe K N4 O32 S2
• Calculated formula: C86 H116 F6 Fe K N4 O32 S2
• SMILES: c12=C(c3n4[Fe]56([n]2c(cc1)C(=c1ccc(=C(c2ccc(=C(c4cc3)c3ccc(OC)cc3)[n]52)c2ccc(OC)cc2)n61)c1ccc(cc1)OC)([OH2])[OH2])c1ccc(OC)cc1.FC(F)(S(=O)(=O)[O-])F.[K]12345([OH2])([OH2])[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.C1OCCOCCOCCOCCOCCOC1.FC(F)(F)S(=O)(=O)[O-].O1CCOCCOCCOCCOCCOCC1
• Title of publication: Crystal structure of diaqua[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato-κ^4^<i>N</i>]iron(III) diaqua(18-crown-6)potassium bis(trifluoromethanesulfonate)‒18-crown-6 (1/2)
• Authors of publication: Ben Haj Hassen, Leila; Denden, Zouhour; Rousselin, Yoann; Nasri, Habib
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: m215 - m216
• a: 12.1294 ± 0.0004 Å
• b: 14.1636 ± 0.0006 Å
• c: 15.5934 ± 0.0005 Å
• α: 84.081 ± 0.003°
• β: 72.567 ± 0.002°
• γ: 64.895 ± 0.002°
• Cell volume: 2313.5 ± 0.15 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes